2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde

C25H24BrF2NO3 — CID 170357064

IUPAC2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(CC=O)c(Br)c2F)cc1
InChIInChI=1S/C25H24BrF2NO3/c1-16-21(12-13-30)22(26)24(28)25(23(16)27)29(14-17-4-8-19(31-2)9-5-17)15-18-6-10-20(32-3)11-7-18/h4-11,13H,12,14-15H2,1-3H3
InChIKeyLJHXCUQTPCJCMD-UHFFFAOYSA-N
MW504.37 g/mol
LogP6.00
Rot. Bonds9

About 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde

2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde (PubChem CID 170357064) has the molecular formula C25H24BrF2NO3 and a molecular weight of 504.37 g/mol. Its IUPAC name is 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde
PubChem CID170357064
Molecular FormulaC25H24BrF2NO3
Molecular Weight504.37 g/mol
Exact Mass503.09
IUPAC Name2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(CC=O)c(Br)c2F)cc1
InChIInChI=1S/C25H24BrF2NO3/c1-16-21(12-13-30)22(26)24(28)25(23(16)27)29(14-17-4-8-19(31-2)9-5-17)15-18-6-10-20(32-3)11-7-18/h4-11,13H,12,14-15H2,1-3H3
InChIKeyLJHXCUQTPCJCMD-UHFFFAOYSA-N
XLogP6.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline
CID 170357152
3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
CID 171756742
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
2-[4-[(N-ethyl-3-methoxyanilino)methyl]phenyl]acetaldehyde
CID 155065101
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
1,1-diethoxyethane;2-(4-methoxyphenyl)acetaldehyde
CID 87373658
4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 59548209
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde?
The IUPAC name of 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde (CID 170357064) is 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde?
The canonical SMILES for 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde is COc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(CC=O)c(Br)c2F)cc1.
What is the InChIKey of 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde?
The InChIKey is LJHXCUQTPCJCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF2NO3/c1-16-21(12-13-30)22(26)24(28)25(23(16)27)29(14-17-4-8-19(31-2)9-5-17)15-18-6-10-20(32-3)11-7-18/h4-11,13H,12,14-15H2,1-3H3.
What are the key properties of 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde?
2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde has a molecular weight of 504.37 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde is sourced from PubChem (CID 170357064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).